Information card for entry 4080097

Structure parameters

• Formula: C25 H23 N O
• Calculated formula: C25 H23 N O
• SMILES: C1C(NC(=O)C(=C(c2ccccc12)c1ccccc1)c1ccccc1)(C)C
• Title of publication: Room-Temperature Isolation of Palladium(II) Organocarbonyl Intermediates in the Synthesis of Eight-Membered Lactams after Alkyne/CO Sequential Insertions
• Authors of publication: Garc\?ía-López, José-Antonio; Oliva-Madrid, Mar\?ía-José; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 1094
• a: 9.3702 ± 0.0008 Å
• b: 10.1873 ± 0.0009 Å
• c: 20.0745 ± 0.0018 Å
• α: 90°
• β: 94.143 ± 0.002°
• γ: 90°
• Cell volume: 1911.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No